1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran

C56H34O — CID 167419399

About 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran

1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran (PubChem CID 167419399) has the molecular formula C56H34O and a molecular weight of 739.99 g/mol. Its IUPAC name is 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
• PubChem CID: 167419399
• Molecular Formula: C56H34O
• Molecular Weight: 739.99 g/mol
• Exact Mass: 739.37
• IUPAC Name: 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
• SMILES: [2H]c1cc2c(-c3ccc4ccc(-c5c([2H])c([2H])c6oc7c([2H])c([2H])c(-c8cccc9ccccc89)c([2H])c7c6c5[2H])cc4c3)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c2cc1[2H]
• InChI: InChI=1S/C56H34O/c1-2-12-38-30-42(24-21-35(38)10-1)55-47-15-5-7-17-49(47)56(50-18-8-6-16-48(50)55)43-25-22-36-20-23-39(31-44(36)32-43)40-26-28-53-51(33-40)52-34-41(27-29-54(52)57-53)46-19-9-13-37-11-3-4-14-45(37)46/h1-34H/i1D,2D,5D,6D,7D,8D,10D,12D,21D,24D,26D,27D,28D,29D,30D,33D,34D
• InChIKey: ZABNOPSYYQSTRU-WZUJVMIGSA-N
• XLogP: 16.02
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.99
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran?

The IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran (CID 167419399) is 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran.

What is the SMILES notation for 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran?

The canonical SMILES for 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran is [2H]c1cc2c(-c3ccc4ccc(-c5c([2H])c([2H])c6oc7c([2H])c([2H])c(-c8cccc9ccccc89)c([2H])c7c6c5[2H])cc4c3)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c2cc1[2H].

What is the InChIKey of 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran?

The InChIKey is ZABNOPSYYQSTRU-WZUJVMIGSA-N. The full InChI is InChI=1S/C56H34O/c1-2-12-38-30-42(24-21-35(38)10-1)55-47-15-5-7-17-49(47)56(50-18-8-6-16-48(50)55)43-25-22-36-20-23-39(31-44(36)32-43)40-26-28-53-51(33-40)52-34-41(27-29-54(52)57-53)46-19-9-13-37-11-3-4-14-45(37)46/h1-34H/i1D,2D,5D,6D,7D,8D,10D,12D,21D,24D,26D,27D,28D,29D,30D,33D,34D.

What are the key properties of 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran?

1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran has a molecular weight of 739.99 g/mol, XLogP of 16.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,9-hexadeuterio-2-naphthalen-1-yl-8-[7-[2,3,6,7-tetradeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran is sourced from PubChem (CID 167419399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).